N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine

C25H29N3O — CID 69066856

About N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine

N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine (PubChem CID 69066856) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine.

Molecular Properties

• Compound Name: N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine
• PubChem CID: 69066856
• Molecular Formula: C25H29N3O
• Molecular Weight: 387.53 g/mol
• Exact Mass: 387.23
• IUPAC Name: N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine
• SMILES: c1ccc2nc(Nc3ccc(OCCCN4CC5CCCC5C4)cc3)ccc2c1
• InChI: InChI=1S/C25H29N3O/c1-2-8-24-19(5-1)9-14-25(27-24)26-22-10-12-23(13-11-22)29-16-4-15-28-17-20-6-3-7-21(20)18-28/h1-2,5,8-14,20-21H,3-4,6-7,15-18H2,(H,26,27)
• InChIKey: SVSHMGHNKFNFBJ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.53
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine?

The IUPAC name of N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine (CID 69066856) is N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine.

What is the SMILES notation for N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine?

The canonical SMILES for N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine is c1ccc2nc(Nc3ccc(OCCCN4CC5CCCC5C4)cc3)ccc2c1.

What is the InChIKey of N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine?

The InChIKey is SVSHMGHNKFNFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-2-8-24-19(5-1)9-14-25(27-24)26-22-10-12-23(13-11-22)29-16-4-15-28-17-20-6-3-7-21(20)18-28/h1-2,5,8-14,20-21H,3-4,6-7,15-18H2,(H,26,27).

What are the key properties of N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine?

N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine has a molecular weight of 387.53 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine is sourced from PubChem (CID 69066856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).